Notice the 3 numbers following the input file name in the last line of the script. ​ **01** stands for a version number of the GAMESS executable (this number will not change since we have a single comipled version of gamess labeled gamess.01.x). ​ The next number **1** is the number of parallel processes to run (all of the example input files provided with gamess are small and have to be executed serially). **16** is the number of cores per node (in the queue tiny16core each node has 16 cores). ​ Submit the job to the queue:

+

When we run this job we copy over the input file to the ''/​scratch/​$PBS_JOBID''​ directory where we will run the computation. Then when the job finishes we move the ''​exam47.log''​ file back to the directory we submitted the job from.

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Notice the 3 numbers following the input file name in the last line of the script. ​ **01** stands for a version number of the GAMESS executable (this number will not change since we have a single comipled version of gamess labeled gamess.01.x). ​ The next number **1** is the number of parallel processes to run (all of the example input files provided with gamess are small and have to be executed serially). **16** is the number of cores per node (in the queue tiny16core each node has 16 cores). ​ Submit the job to the queue.

<​code>​

<​code>​

Line 46:

Line 52:

This should yield two files as output a schedule file for the job and a file ''​exam47.log'',​ which holds the most important information.

This should yield two files as output a schedule file for the job and a file ''​exam47.log'',​ which holds the most important information.

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====Parallel Example====

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Since all of the standard examples are small and must be executed serially we have to use a custom example that has been added to demonstrate Gamess'​s parallel functionality. This is a larger example located in ''/​share/​apps/​gamess/​tests/​custom'',​ which we will add to our ''​$HOME/​GAMESS-JOBS''​ directory to run.

You may notice we changed the number of nodes to **3** and the time to **2** hours. The input and log files were changed to reflect the example and the number of parallel processes was changed to **48**.

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Submit the job and when its done the relevant output will be in the ''​azobiscis-3CH2NO2-pentazole-g3mp2.log''​ file.